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Semiclassical Vibrational Spectroscopy of Biological Molecules Using Force Fields
[Image: see text] Semiclassical spectroscopy is a practical way to get an accurately approximate quantum description of spectral features starting from ab initio molecular dynamics simulations. The computational bottleneck for the method is represented by the cost of ab initio potential, gradient, a...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical Society
2020
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7901649/ https://ncbi.nlm.nih.gov/pubmed/32374992 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00127 |
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